MMsINC Database Search


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MMsINC code: MMs01734863

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

OC1(NC(=O)C(C#N)=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H12N2O2/c18-11-14-15(12-7-3-1-4-8-12)17(21,19-16(14)20)13-9-5-2-6-10-13/h1-10,21H,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5971 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -4.20354	SlogP: 2.25038	Reactive groups: 0

Topological Properties
Globularity: 0.201024	Sterimol/B1: 2.73006	Sterimol/B2: 3.83971	Sterimol/B3: 4.36285
Sterimol/B4: 8.00223	Sterimol/L: 11.8217

Surface and Volume Properties
Accessible surface: 482.013	Positive charged surface: 248.684	Negative charged surface: 233.329	Volume: 261.5
Hydrophobic surface: 309.227	Hydrophilic surface: 172.786

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.